Version 1.06
Minor update with with missing text on main page restored
Version 1.05
Minor update with new support site and privacy statement.
Version 1.04
Minor update
Version 1.03
The App has been updated to a 64 bit application.
Version 1.02
The App has been updated with a new Icons and Screenshots
Description
This program calculates the spin lattice relation time (T1) and linewidth of a carbon atom relaxing by interacting with up 5 different nuclei by dipolar relaxation and or by Chemical Shift anisotropy (CSA) provided you know the rotational correlation time of the molecule.
Output can be printed, saved as a text document or copied and pasted into applications such as Word.
Linewidths and T1 values are calculated for a carbon atom in a rigid isotropically tumbling molecule as described in the following references.
Norton et al., 1977 J.Am.Chem.Soc. 99, 79-83.
Oldfield et al., 1975 J. Biol.Chem. 250, 6368-6380
Doddrell et al., 1972 J.Chem. Phys. 56, 3683-3689
Instructions
Enter the instrument proton frequency in MHz (e.g. 800,600, 500, 400, 300 etc).
Enter the rotational correlation time (TR) in seconds( For proteins Tr values of 10-50ns would be expected for molecular weights up to 50,000).
If you just want one estimate set number of increments to 1.
If you want a range of values then set the required increment in TR and the number of increments.
Some gyromagnetic ratios (YH,YD and YN) and bond lengths in Angstroms are listed on the left.
You should now enter the required values for the gyromagnetic ratio, nuclear spin, bond length and number of ligands in the boxes below Nucleus 1 to Nucleus 5.
Selecting Common parameters will output the common parameters (Operating frequency for protons in MHz, Magnetic field strength in Tesla, initial rotational correlation time(TR) and increment to the output window.
Selecting Ligand 1-5 will output the carbon atom T1 and Linewidth for each ligand individually to the output window.
Selecting Ligand 1 and 2 to Ligands 1,2,3,4 and 5 will output the carbon atom T1 and Linewidth to the output window for the selected combination of ligands (Nuclei 1-5).
If you want to assess the contribution due to Chemical Shift Anisotropy (CSA) then enter the appropriate Shielding tensor in ppm for the carbon you are observing.
Selecting CSA will output the carbon atom linewidth and T1 due to CSA.
Selecting Ligand 1 + CSA will output the net T1 and linewidth due to CSA and the dipolar relaxation due to ligand 1
Using the radiobuttons below you can select CSA plus combinations of ligands 1-5 and output the net T1 and linewidth to the output window.